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| SMILES: | O1C(COC(=O)C)C(O)C(O)C1n1ncc2c1ncnc2NCc1ccccc1 |
| InChI: | InChI=1/C19H21N5O5/c1-11(25)28-9-14-15(26)16(27)19(29-14)24-18-13(8-23-24)17(21-10-22-18)20-7-12-5-3-2-4-6-12/h2-6,8,10,14-16,19,26-27H,7,9H2,1H3,(H,20,21,22)/t14-,15-,16-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=110.773 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.407 g/mol | logS: -3.28725 | SlogP: 0.9826 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0758882 | Sterimol/B1: 2.35069 | Sterimol/B2: 3.44934 | Sterimol/B3: 5.28647 | |||
| Sterimol/B4: 8.3768 | Sterimol/L: 19.1284 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.864 | Positive charged surface: 480.217 | Negative charged surface: 198.069 | Volume: 361.875 | |||
| Hydrophobic surface: 469.665 | Hydrophilic surface: 214.199 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.